1-(1,3-benzothiazol-5-yl)-3-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase ID: 549832
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)Nc1cc2ncsc2cc1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C15H18N6O2S/c1-23-6-2-5-21-9-18-20-14(21)8-16-15(22)19-11-3-4-13-12(7-11)17-10-24-13/h3-4,7,9-10H,2,5-6,8H2,1H3,(H2,16,19,22)
• InChIKey: XAEPBRUGHRPMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-5-yl)-3-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-(1,3-benzothiazol-5-yl)-3-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}urea
• Synonyms: N-1,3-benzothiazol-5-yl-N'-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.003267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19643062
• LogD (pH = 7.4): 0.19668654
• Log P: 0.19669084
• Molar Refractivity: 93.4813 cm^3
• Polarizability: 35.179317 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -2.1
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 7